3-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)propanoic acid

• ChemBase ID: 257627
• Molecular Formular: C10H8F2N2O2
• Molecular Mass: 226.1795264
• Monoisotopic Mass: 226.05538395
• SMILES: n1c2c(n(c1)CCC(=O)O)cc(c(c2)F)F
• Canonical SMILES: OC(=O)CCn1cnc2c1cc(F)c(c2)F
• InChI: InChI=1S/C10H8F2N2O2/c11-6-3-8-9(4-7(6)12)14(5-13-8)2-1-10(15)16/h3-5H,1-2H2,(H,15,16)
• InChIKey: FVQRKYMRDLFRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(5,6-difluoro-1,3-benzodiazol-1-yl)propanoic acid
• Synonyms: 3-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD09815709
• PubChem SID: 164313537
• PubChem CID: 18071315

CALCULATED PROPERTIES

• Acid pKa: 3.6261375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18869655
• LogD (pH = 7.4): -1.1591008
• Log P: 0.29788983
• Molar Refractivity: 51.082 cm^3
• Polarizability: 20.137873 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.442

Product Information

• Purity: 95%